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	hartrees
Energy at 0K	-2647.920374
Energy at 298.15K	-2647.922852
HF Energy	-2647.920374
Nuclear repulsion energy	123.727953

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3433	3386	95.04
2	Σ	2137	2107	26.81
3	Σ	600	592	2.46
4	Π	637	628	40.31
4	Π	637	628	40.31
5	Π	371	366	6.68
5	Π	371	366	6.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.321
C2	0.000	0.000	-1.102
Br3	0.000	0.000	0.684
H4	0.000	0.000	-3.393

	C1	C2	Br3	H4
C1		1.2186	3.0046	1.0722
C2	1.2186		1.7861	2.2907
Br3	3.0046	1.7861		4.0768
H4	1.0722	2.2907	4.0768

Number	Element	Mulliken
1	C	-0.228
2	C	0.107
3	Br	-0.046
4	H	0.167

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: PBEPBE/6-31G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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<r²>	84.558
(<r²>)^1/2	9.196